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Compound Detail

CHEMBL237306

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COc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237306
Phase Preclinical
Structure Type MOL
InChI Key JXSFJFACNMJREK-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
5.28
ALogP
5
HBA
2
HBD
94.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO6
MW 463.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

IC50 6 meas. best 8.1
EC50 3 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.1 8.1 8.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.92 7.92 12.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.58 7.58 26.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.42 6.42 376.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.82 5.82 1504.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.38 5.38 4197.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 8.0 nM 8.1 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 7.998 nM 8.1 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor delta IC50 = 12.0 nM 7.92 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 11.99 nM 7.92 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 26.0 nM 7.58 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 376.0 nM 6.42 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 1504.0 nM 5.82 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 4200.0 nM 5.38 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 4197.59 nM 5.38 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor alpha 2
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor gamma 2
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine